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Module MCh WP 12 Theoretical Methods for Condensed Matter
(Theoretische Methoden zur Behandlung kondensierter Materie) Stefan Grimme, Barbara Kirchner, Thomas Bredow, Luke Wylie Universität Bonn, Mulliken Center for Theoretical Chemistry (MCTC),
Clausius Institut für Physikalische und Theoretische Chemie
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Downloads
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Registration
- Until 30.09. via Email: [Email protection active, please enable JavaScript.]
- Requirements: passed Module MCh 1.4
- First meeting on Monday October 10 at 16:00
- Max. no. of participants: 20
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Examination
- Prerequisite:
passed practical part (protocols until February 1)
- Oral examination (100 %)
Mid February / Mid March
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Lectures from 12/10–15/12/2019, 3 parts
- Wednesday 12:15 – 13:45
- Thursday 10:15 – 11:45
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Practical course: 3 parts within 22/10/2022 and 23/12/2022
- CIP pools of MCTC (2.008 and 3.007), Beringstr.4
- Most probably in presence (external access (ssh) possible)
- Flexible supervision by group members
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Computer experiments:
- Part 1 (Prof. Kirchner/ Dr. Wylie):
- Continuum models
- Explicit solvation
- Effect of force-field parameters on the simulation
- Reactions in solvent
- Part 2 (Prof. Grimme):
- SAPT calculations for small systems
- Supermolecular calculations with correlated methods
(MP2, CCSD(T))
- DFT-D3- and DFT-NL calculations of molecules in solution
- Calculation of molecular crystals
- Part 3 (Prof. Bredow):
- Structure optimization of simple solids
- Calculation of phase stabilities
- Calculation of surface energies
- Adsorption of small molecules
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